============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 5 0.840 10.979 2.358 0.340 -99.200 -91.000 HIS 9 0.900 17.721 10.938 -1.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b5qA11 VAL 1 HA -0.19 -0.15 0.07 -0.75 4.13 3.11 2b5qA11 VAL 1 HB -0.06 0.17 -0.15 -0.04 2.12 2.04 2b5qA11 VAL 1 HG13 -0.23 -0.06 -0.11 -0.04 0.97 0.53 2b5qA11 VAL 1 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2b5qA11 CYS 2 H -0.09 0.42 -0.01 -0.55 8.50 8.27 2b5qA11 CYS 2 HA -0.03 0.15 0.57 -0.75 4.58 4.52 2b5qA11 CYS 2 HB2 -0.06 0.05 -0.22 -0.04 2.97 2.70 2b5qA11 CYS 2 HB3 -0.07 -0.11 -0.58 -0.04 2.97 2.17 2b5qA11 CYS 3 H -0.02 0.34 -0.06 -0.55 8.50 8.22 2b5qA11 CYS 3 HA 0.06 0.12 0.80 -0.75 4.58 4.80 2b5qA11 CYS 3 HB2 0.10 0.00 0.12 -0.04 2.97 3.15 2b5qA11 CYS 3 HB3 0.23 0.08 0.25 -0.04 2.97 3.49 2b5qA11 GLY 4 H 0.07 0.17 0.04 -0.55 8.43 8.17 2b5qA11 GLY 4 HA2 0.09 0.03 0.34 -0.51 4.01 3.95 2b5qA11 GLY 4 HA3 0.14 -0.01 0.52 -0.51 4.01 4.15 2b5qA11 TYR 5 H 0.15 0.14 0.11 -0.55 8.29 8.14 2b5qA11 TYR 5 HA 0.00 0.25 0.70 -0.75 4.56 4.77 2b5qA11 TYR 5 HB2 0.01 0.05 0.06 -0.04 3.06 3.13 2b5qA11 TYR 5 HB3 -0.00 -0.04 0.20 -0.04 2.98 3.10 2b5qA11 TYR 5 HD2 -0.01 0.02 0.06 -0.04 7.15 7.18 2b5qA11 TYR 5 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2b5qA11 LYS 6 H -0.21 0.14 0.11 -0.55 8.42 7.90 2b5qA11 LYS 6 HA -0.24 0.15 0.55 -0.75 4.32 4.02 2b5qA11 LYS 6 HB2 -0.23 -0.03 0.10 -0.04 1.87 1.67 2b5qA11 LYS 6 HB3 -0.20 0.04 0.12 -0.04 1.79 1.71 2b5qA11 LYS 6 HG2 -0.41 0.15 -0.02 -0.04 1.46 1.13 2b5qA11 LYS 6 HG3 -1.31 -0.06 -0.08 -0.04 1.46 -0.03 2b5qA11 LYS 6 HD2 -0.23 -0.04 0.02 -0.04 1.69 1.40 2b5qA11 LYS 6 HD3 -0.18 0.01 0.02 -0.04 1.68 1.49 2b5qA11 LYS 6 HE2 -0.18 0.06 -0.01 -0.04 2.99 2.82 2b5qA11 LYS 6 HE3 -0.32 -0.00 -0.01 -0.04 2.99 2.62 2b5qA11 LEU 7 H -0.13 0.07 -0.11 -0.55 8.37 7.65 2b5qA11 LEU 7 HA -0.17 0.10 0.46 -0.75 4.35 3.99 2b5qA11 LEU 7 HB2 -0.70 0.08 0.19 -0.04 1.64 1.16 2b5qA11 LEU 7 HB3 -0.66 -0.01 0.01 -0.04 1.64 0.94 2b5qA11 LEU 7 HG -0.14 0.05 -0.00 -0.04 1.64 1.51 2b5qA11 LEU 7 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2b5qA11 LEU 7 HD23 -0.09 0.01 0.02 -0.04 0.89 0.78 2b5qA11 CYS 8 H -0.10 0.23 0.18 -0.55 8.50 8.27 2b5qA11 CYS 8 HA -0.02 0.12 0.67 -0.75 4.58 4.59 2b5qA11 CYS 8 HB2 -0.03 -0.00 0.18 -0.04 2.97 3.07 2b5qA11 CYS 8 HB3 -0.01 0.02 0.20 -0.04 2.97 3.14 2b5qA11 HIS 9 H -0.14 0.36 -0.54 -0.55 8.41 7.54 2b5qA11 HIS 9 HA 0.00 0.14 0.46 -0.75 4.63 4.48 2b5qA11 HIS 9 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 2b5qA11 HIS 9 HB3 0.01 -0.01 0.01 -0.04 3.20 3.16 2b5qA11 HIS 9 HD2 0.01 0.00 -0.01 -0.04 6.97 6.93 2b5qA11 HIS 9 HE1 0.02 0.05 -0.09 -0.04 7.75 7.68 2b5qA11 CYS 11 H 0.03 0.11 -0.03 -0.55 8.50 8.06 2b5qA11 CYS 11 HA -0.08 -0.04 -0.17 -0.75 4.58 3.54 2b5qA11 CYS 11 HB2 0.02 0.01 0.18 -0.04 2.97 3.14 2b5qA11 CYS 11 HB3 -0.01 -0.04 0.01 -0.04 2.97 2.89